1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile

C16H12Cl5F3N4OS — CID 46910269

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OC)C(Cl)(Cl)Cl
InChIInChI=1S/C16H12Cl5F3N4OS/c1-3-30-12-10(6-25)27-28(13(12)26-14(29-2)15(19,20)21)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3
InChIKeyIQHZDDWNKYHVMU-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.94
Rot. Bonds6

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile (PubChem CID 46910269) has the molecular formula C16H12Cl5F3N4OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
PubChem CID46910269
Molecular FormulaC16H12Cl5F3N4OS
Molecular Weight542.63 g/mol
Exact Mass539.91
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OC)C(Cl)(Cl)Cl
InChIInChI=1S/C16H12Cl5F3N4OS/c1-3-30-12-10(6-25)27-28(13(12)26-14(29-2)15(19,20)21)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3
InChIKeyIQHZDDWNKYHVMU-UHFFFAOYSA-N
XLogP6.94
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile (CID 46910269) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile is CCSc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(OC)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The InChIKey is IQHZDDWNKYHVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl5F3N4OS/c1-3-30-12-10(6-25)27-28(13(12)26-14(29-2)15(19,20)21)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile has a molecular weight of 542.63 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).